(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H50F2N6O9 — CID 147964124

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 147964124) has the molecular formula C41H50F2N6O9 and a molecular weight of 808.88 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 147964124
• Molecular Formula: C41H50F2N6O9
• Molecular Weight: 808.88 g/mol
• Exact Mass: 808.36
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCCC3C(=O)N3CCOCC3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)CC3C(=O)O[C@H]2C)cc1
• InChI: InChI=1S/C41H50F2N6O9/c1-22-7-9-26(10-8-22)18-34(50)45-30(17-27-15-28(42)19-29(43)16-27)36(51)46-35-25(4)58-41(56)32-14-23(2)20-49(32)38(53)24(3)44-37(52)33-21-57-13-12-48(33)39(54)31-6-5-11-47(31)40(35)55/h7-10,15-16,19,23-25,30-33,35H,5-6,11-14,17-18,20-21H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t23-,24-,25-,30-,31?,32?,33?,35-/m0/s1
• InChIKey: IQBBDBYMUSQSBR-CMTHJEBMSA-N
• XLogP: 0.93
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 147964124) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCCC3C(=O)N3CCOCC3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)CC3C(=O)O[C@H]2C)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is IQBBDBYMUSQSBR-CMTHJEBMSA-N. The full InChI is InChI=1S/C41H50F2N6O9/c1-22-7-9-26(10-8-22)18-34(50)45-30(17-27-15-28(42)19-29(43)16-27)36(51)46-35-25(4)58-41(56)32-14-23(2)20-49(32)38(53)24(3)44-37(52)33-21-57-13-12-48(33)39(54)31-6-5-11-47(31)40(35)55/h7-10,15-16,19,23-25,30-33,35H,5-6,11-14,17-18,20-21H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t23-,24-,25-,30-,31?,32?,33?,35-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 808.88 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 147964124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).